N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C24H24FN5 — CID 50801517

IUPACN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCc1ccc(Cc2nc3nc4c(c(NCc5ccc(F)cc5)n3n2)CCCC4)cc1
InChIInChI=1S/C24H24FN5/c1-16-6-8-17(9-7-16)14-22-28-24-27-21-5-3-2-4-20(21)23(30(24)29-22)26-15-18-10-12-19(25)13-11-18/h6-13,26H,2-5,14-15H2,1H3
InChIKeyPTKUUGZQWDOANO-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.65
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 50801517) has the molecular formula C24H24FN5 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID50801517
Molecular FormulaC24H24FN5
Molecular Weight401.49 g/mol
Exact Mass401.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCc1ccc(Cc2nc3nc4c(c(NCc5ccc(F)cc5)n3n2)CCCC4)cc1
InChIInChI=1S/C24H24FN5/c1-16-6-8-17(9-7-16)14-22-28-24-27-21-5-3-2-4-20(21)23(30(24)29-22)26-15-18-10-12-19(25)13-11-18/h6-13,26H,2-5,14-15H2,1H3
InChIKeyPTKUUGZQWDOANO-UHFFFAOYSA-N
XLogP4.65
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 50801517) is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is Cc1ccc(Cc2nc3nc4c(c(NCc5ccc(F)cc5)n3n2)CCCC4)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is PTKUUGZQWDOANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5/c1-16-6-8-17(9-7-16)14-22-28-24-27-21-5-3-2-4-20(21)23(30(24)29-22)26-15-18-10-12-19(25)13-11-18/h6-13,26H,2-5,14-15H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 401.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 50801517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).